Bioinformatics - metabolomics

source: Metabolomics/README.md

A quick overview on metabolomic resources

Until I expand on this section I will keep list of links and resources relating to NMR and MS on the one page.

:link: General resources

  • xcms R package. Framework for processing and visualization of chromatographically separated and single-spectra mass spectral data. Imports from AIA/ANDI NetCDF, mzXML, mzData and mzML files. Preprocesses data for high-throughput, untargeted analyte profiling. Vignette
  • MSnbase - an R/Bioconductor package that provides infrastructure for plotting, manipulation and processing mass spectrometry and proteomics data.